FMO DATABASE

FMODB ID: 43V5N

Calculation Name: 4U7U-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: K

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2548282.834301
FMO2-HF: Nuclear repulsion	2461598.825427
FMO2-HF: Total energy	-86684.008873
FMO2-MP2: Total energy	-86934.972422

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(K:1:MET)

Summations of interaction energy for fragment #1(K:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.65	-2.627	2.337	-2.59	-4.769	-0.007

Interaction energy analysis for fragmet #1(K:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	K	3	SER	0	0.020	0.013	3.820	1.519	3.253	-0.020	-0.859	-0.855	0.001
4	K	4	TYR	0	-0.028	-0.018	4.497	-0.751	-0.617	-0.001	-0.009	-0.123	0.000
5	K	5	LEU	0	0.001	0.005	9.277	0.060	0.060	0.000	0.000	0.000	0.000
6	K	6	ILE	0	-0.043	-0.019	11.516	0.028	0.028	0.000	0.000	0.000	0.000
7	K	7	LEU	0	0.029	0.017	15.052	-0.016	-0.016	0.000	0.000	0.000	0.000
8	K	8	ARG	1	0.879	0.932	18.790	-0.059	-0.059	0.000	0.000	0.000	0.000
9	K	9	LEU	0	-0.045	-0.014	21.630	-0.017	-0.017	0.000	0.000	0.000	0.000
10	K	10	ALA	0	0.061	0.018	24.124	0.011	0.011	0.000	0.000	0.000	0.000
11	K	11	GLY	0	0.046	0.019	27.354	-0.009	-0.009	0.000	0.000	0.000	0.000
12	K	12	PRO	0	-0.005	0.009	31.027	0.005	0.005	0.000	0.000	0.000	0.000
13	K	13	MET	0	0.017	0.003	33.753	0.003	0.003	0.000	0.000	0.000	0.000
14	K	14	GLN	0	-0.005	-0.012	26.678	-0.011	-0.011	0.000	0.000	0.000	0.000
15	K	15	ALA	0	-0.005	0.003	30.617	0.004	0.004	0.000	0.000	0.000	0.000
16	K	16	TRP	0	0.009	0.008	25.671	-0.015	-0.015	0.000	0.000	0.000	0.000
17	K	17	GLY	0	-0.003	-0.001	28.678	0.005	0.005	0.000	0.000	0.000	0.000
18	K	18	GLN	0	0.026	0.003	28.951	0.005	0.005	0.000	0.000	0.000	0.000
19	K	19	PRO	0	-0.002	-0.014	30.170	-0.003	-0.003	0.000	0.000	0.000	0.000
20	K	20	THR	0	0.005	0.016	33.008	0.003	0.003	0.000	0.000	0.000	0.000
21	K	21	PHE	0	-0.035	-0.022	35.468	-0.005	-0.005	0.000	0.000	0.000	0.000
22	K	22	GLU	-1	-0.832	-0.897	39.009	-0.018	-0.018	0.000	0.000	0.000	0.000
23	K	23	GLY	0	0.013	0.002	40.620	-0.002	-0.002	0.000	0.000	0.000	0.000
24	K	24	THR	0	0.024	0.004	39.806	0.000	0.000	0.000	0.000	0.000	0.000
25	K	25	ARG	1	0.787	0.882	36.178	0.028	0.028	0.000	0.000	0.000	0.000
26	K	26	PRO	0	0.047	0.015	33.862	0.001	0.001	0.000	0.000	0.000	0.000
27	K	27	THR	0	-0.005	0.008	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
28	K	28	GLY	0	0.011	0.024	28.407	0.005	0.005	0.000	0.000	0.000	0.000
29	K	29	ARG	1	0.955	0.946	27.122	-0.040	-0.040	0.000	0.000	0.000	0.000
30	K	30	PHE	0	0.017	0.009	20.540	0.012	0.012	0.000	0.000	0.000	0.000
31	K	31	PRO	0	-0.035	-0.005	21.699	-0.007	-0.007	0.000	0.000	0.000	0.000
32	K	32	THR	0	0.062	0.042	22.174	-0.001	-0.001	0.000	0.000	0.000	0.000
33	K	33	ARG	1	0.717	0.818	15.938	0.249	0.249	0.000	0.000	0.000	0.000
34	K	34	SER	0	0.014	-0.002	21.090	-0.011	-0.011	0.000	0.000	0.000	0.000
35	K	35	GLY	0	-0.027	-0.003	24.167	-0.005	-0.005	0.000	0.000	0.000	0.000
36	K	36	LEU	0	0.009	-0.001	18.270	-0.003	-0.003	0.000	0.000	0.000	0.000
37	K	37	LEU	0	-0.003	0.002	18.957	-0.009	-0.009	0.000	0.000	0.000	0.000
38	K	38	GLY	0	-0.002	0.002	21.861	-0.007	-0.007	0.000	0.000	0.000	0.000
39	K	39	LEU	0	-0.036	-0.011	22.912	0.002	0.002	0.000	0.000	0.000	0.000
40	K	40	LEU	0	0.039	0.016	17.784	0.000	0.000	0.000	0.000	0.000	0.000
41	K	41	GLY	0	0.022	-0.002	22.460	-0.005	-0.005	0.000	0.000	0.000	0.000
42	K	42	ALA	0	-0.049	-0.003	24.859	0.005	0.005	0.000	0.000	0.000	0.000
43	K	43	CYS	0	-0.050	-0.028	24.204	0.009	0.009	0.000	0.000	0.000	0.000
44	K	44	LEU	0	0.069	0.032	21.590	0.002	0.002	0.000	0.000	0.000	0.000
45	K	45	GLY	0	-0.043	-0.015	26.051	0.011	0.011	0.000	0.000	0.000	0.000
46	K	46	ILE	0	-0.020	-0.013	24.539	0.001	0.001	0.000	0.000	0.000	0.000
47	K	47	GLN	0	-0.042	-0.009	29.209	0.009	0.009	0.000	0.000	0.000	0.000
48	K	48	ARG	1	0.945	0.945	31.042	0.076	0.076	0.000	0.000	0.000	0.000
49	K	49	ASP	-1	-0.873	-0.934	32.099	-0.106	-0.106	0.000	0.000	0.000	0.000
50	K	50	ASP	-1	-0.773	-0.821	29.503	-0.168	-0.168	0.000	0.000	0.000	0.000
51	K	51	THR	0	0.024	-0.024	28.633	-0.008	-0.008	0.000	0.000	0.000	0.000
52	K	52	SER	0	-0.007	-0.007	26.824	-0.006	-0.006	0.000	0.000	0.000	0.000
53	K	53	SER	0	-0.029	-0.043	24.969	-0.026	-0.026	0.000	0.000	0.000	0.000
54	K	54	LEU	0	-0.068	-0.031	23.758	-0.015	-0.015	0.000	0.000	0.000	0.000
55	K	55	GLN	0	-0.052	-0.035	22.916	0.004	0.004	0.000	0.000	0.000	0.000
56	K	56	ALA	0	0.030	0.025	20.752	-0.022	-0.022	0.000	0.000	0.000	0.000
57	K	57	LEU	0	-0.005	0.006	19.022	-0.041	-0.041	0.000	0.000	0.000	0.000
58	K	58	SER	0	-0.035	-0.029	18.272	-0.027	-0.027	0.000	0.000	0.000	0.000
59	K	59	GLU	-1	-0.855	-0.919	17.056	-0.280	-0.280	0.000	0.000	0.000	0.000
60	K	60	SER	0	-0.013	-0.007	14.877	-0.079	-0.079	0.000	0.000	0.000	0.000
61	K	61	VAL	0	0.002	0.006	13.231	-0.097	-0.097	0.000	0.000	0.000	0.000
62	K	62	GLN	0	-0.030	-0.010	11.010	-0.034	-0.034	0.000	0.000	0.000	0.000
63	K	63	PHE	0	0.011	-0.008	12.346	-0.006	-0.006	0.000	0.000	0.000	0.000
64	K	64	ALA	0	0.009	0.001	11.876	0.006	0.006	0.000	0.000	0.000	0.000
65	K	65	VAL	0	-0.022	-0.005	13.839	0.018	0.018	0.000	0.000	0.000	0.000
66	K	66	ARG	1	0.830	0.913	16.818	-0.216	-0.216	0.000	0.000	0.000	0.000
67	K	67	CYS	0	-0.053	-0.025	18.575	-0.026	-0.026	0.000	0.000	0.000	0.000
68	K	68	ASP	-1	-0.748	-0.833	21.420	0.148	0.148	0.000	0.000	0.000	0.000
69	K	69	GLU	-1	-0.881	-0.932	23.956	0.088	0.088	0.000	0.000	0.000	0.000
70	K	70	LEU	0	0.004	0.011	27.432	0.006	0.006	0.000	0.000	0.000	0.000
71	K	71	ILE	0	-0.013	-0.016	29.415	0.001	0.001	0.000	0.000	0.000	0.000
72	K	72	LEU	0	0.014	0.000	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
73	K	73	ASP	-1	-0.913	-0.934	35.267	0.049	0.049	0.000	0.000	0.000	0.000
74	K	74	ASP	-1	-0.883	-0.953	34.718	0.072	0.072	0.000	0.000	0.000	0.000
75	K	75	ARG	1	0.812	0.901	35.792	-0.065	-0.065	0.000	0.000	0.000	0.000
76	K	76	ARG	1	0.891	0.937	28.550	-0.121	-0.121	0.000	0.000	0.000	0.000
77	K	77	VAL	0	0.000	-0.001	32.730	-0.005	-0.005	0.000	0.000	0.000	0.000
78	K	78	SER	0	-0.009	-0.005	31.878	0.001	0.001	0.000	0.000	0.000	0.000
79	K	79	VAL	0	0.015	0.016	28.595	-0.005	-0.005	0.000	0.000	0.000	0.000
80	K	80	THR	0	-0.011	0.000	32.021	-0.002	-0.002	0.000	0.000	0.000	0.000
81	K	81	GLY	0	0.000	-0.001	34.358	-0.003	-0.003	0.000	0.000	0.000	0.000
82	K	82	LEU	0	0.012	0.010	36.150	0.001	0.001	0.000	0.000	0.000	0.000
83	K	83	ARG	1	0.948	0.962	38.314	-0.005	-0.005	0.000	0.000	0.000	0.000
84	K	84	ASP	-1	-0.863	-0.929	40.915	-0.009	-0.009	0.000	0.000	0.000	0.000
85	K	85	TYR	0	-0.057	-0.046	42.625	-0.002	-0.002	0.000	0.000	0.000	0.000
86	K	86	HIS	0	0.028	0.019	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
87	K	87	THR	0	0.013	0.003	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
88	K	88	VAL	0	-0.040	-0.029	45.638	-0.002	-0.002	0.000	0.000	0.000	0.000
89	K	89	LEU	0	0.048	0.032	48.813	0.001	0.001	0.000	0.000	0.000	0.000
90	K	90	GLY	0	0.055	0.041	52.009	-0.001	-0.001	0.000	0.000	0.000	0.000
91	K	91	ALA	0	-0.080	-0.030	48.607	-0.002	-0.002	0.000	0.000	0.000	0.000
92	K	92	ARG	1	0.947	0.965	42.827	0.040	0.040	0.000	0.000	0.000	0.000
93	K	93	GLU	-1	-0.811	-0.886	49.796	-0.023	-0.023	0.000	0.000	0.000	0.000
94	K	94	ASP	-1	-0.826	-0.898	50.316	-0.028	-0.028	0.000	0.000	0.000	0.000
95	K	95	TYR	0	-0.091	-0.057	43.159	-0.002	-0.002	0.000	0.000	0.000	0.000
96	K	96	ARG	1	0.956	0.969	47.978	0.038	0.038	0.000	0.000	0.000	0.000
97	K	97	GLY	0	0.022	0.017	50.859	0.002	0.002	0.000	0.000	0.000	0.000
98	K	98	LEU	0	-0.006	-0.021	52.760	-0.001	-0.001	0.000	0.000	0.000	0.000
99	K	99	LYS	1	0.786	0.904	55.025	0.026	0.026	0.000	0.000	0.000	0.000
100	K	100	SER	0	0.030	0.000	53.596	-0.001	-0.001	0.000	0.000	0.000	0.000
101	K	101	HIS	0	-0.015	-0.010	51.037	0.000	0.000	0.000	0.000	0.000	0.000
102	K	102	GLU	-1	-0.900	-0.943	54.601	-0.016	-0.016	0.000	0.000	0.000	0.000
103	K	103	THR	0	0.017	-0.024	52.994	0.000	0.000	0.000	0.000	0.000	0.000
104	K	104	ILE	0	-0.055	-0.001	47.037	0.000	0.000	0.000	0.000	0.000	0.000
105	K	105	GLN	0	0.020	0.013	48.018	0.001	0.001	0.000	0.000	0.000	0.000
106	K	106	THR	0	-0.054	-0.017	42.541	-0.002	-0.002	0.000	0.000	0.000	0.000
107	K	107	TRP	0	0.028	0.016	42.514	0.001	0.001	0.000	0.000	0.000	0.000
108	K	108	ARG	1	0.864	0.931	38.256	0.022	0.022	0.000	0.000	0.000	0.000
109	K	109	GLU	-1	-0.851	-0.924	35.807	0.003	0.003	0.000	0.000	0.000	0.000
110	K	110	TYR	0	-0.032	-0.012	34.223	-0.008	-0.008	0.000	0.000	0.000	0.000
111	K	111	LEU	0	-0.055	-0.019	28.677	0.004	0.004	0.000	0.000	0.000	0.000
112	K	112	CYS	0	-0.014	-0.018	32.805	-0.006	-0.006	0.000	0.000	0.000	0.000
113	K	113	ASP	-1	-0.845	-0.920	32.603	0.037	0.037	0.000	0.000	0.000	0.000
114	K	114	ALA	0	-0.035	-0.003	28.062	0.007	0.007	0.000	0.000	0.000	0.000
115	K	115	SER	0	0.023	-0.002	24.970	-0.012	-0.012	0.000	0.000	0.000	0.000
116	K	116	PHE	0	-0.003	-0.012	21.395	0.008	0.008	0.000	0.000	0.000	0.000
117	K	117	THR	0	-0.014	-0.025	17.056	-0.011	-0.011	0.000	0.000	0.000	0.000
118	K	118	VAL	0	-0.048	-0.030	15.996	0.016	0.016	0.000	0.000	0.000	0.000
119	K	119	ALA	0	0.018	0.011	11.310	0.011	0.011	0.000	0.000	0.000	0.000
120	K	120	LEU	0	-0.018	-0.014	12.282	-0.026	-0.026	0.000	0.000	0.000	0.000
121	K	121	TRP	0	-0.008	-0.019	7.886	0.084	0.084	0.000	0.000	0.000	0.000
122	K	122	LEU	0	0.005	0.005	9.594	0.094	0.094	0.000	0.000	0.000	0.000
123	K	123	THR	0	-0.030	-0.022	8.549	-0.285	-0.285	0.000	0.000	0.000	0.000
124	K	124	PRO	0	0.008	-0.020	8.271	-0.008	-0.008	0.000	0.000	0.000	0.000
125	K	125	HIS	0	-0.036	-0.007	10.506	0.017	0.017	0.000	0.000	0.000	0.000
126	K	126	ALA	0	-0.038	0.004	12.973	0.078	0.078	0.000	0.000	0.000	0.000
127	K	127	THR	0	-0.028	-0.014	14.634	0.025	0.025	0.000	0.000	0.000	0.000
128	K	128	MET	0	-0.021	-0.002	16.515	0.035	0.035	0.000	0.000	0.000	0.000
129	K	129	VAL	0	0.022	-0.003	14.490	-0.104	-0.104	0.000	0.000	0.000	0.000
130	K	130	ILE	0	0.066	0.023	10.058	0.082	0.082	0.000	0.000	0.000	0.000
131	K	131	SER	0	0.024	0.008	14.167	0.070	0.070	0.000	0.000	0.000	0.000
132	K	132	GLU	-1	-0.869	-0.935	16.288	-0.332	-0.332	0.000	0.000	0.000	0.000
133	K	133	LEU	0	-0.008	-0.005	15.354	0.051	0.051	0.000	0.000	0.000	0.000
134	K	134	GLU	-1	-0.926	-0.962	15.161	-0.247	-0.247	0.000	0.000	0.000	0.000
135	K	135	LYS	1	0.950	0.967	18.026	0.257	0.257	0.000	0.000	0.000	0.000
136	K	136	ALA	0	-0.010	-0.002	21.063	0.026	0.026	0.000	0.000	0.000	0.000
137	K	137	VAL	0	-0.022	-0.026	19.635	0.024	0.024	0.000	0.000	0.000	0.000
138	K	138	LEU	0	-0.039	-0.009	19.779	0.023	0.023	0.000	0.000	0.000	0.000
139	K	139	LYS	1	0.857	0.934	23.471	0.136	0.136	0.000	0.000	0.000	0.000
140	K	140	PRO	0	0.006	0.031	26.223	-0.009	-0.009	0.000	0.000	0.000	0.000
141	K	141	ARG	1	0.910	0.945	27.542	0.145	0.145	0.000	0.000	0.000	0.000
142	K	142	TYR	0	-0.027	-0.003	30.112	0.010	0.010	0.000	0.000	0.000	0.000
143	K	143	THR	0	-0.014	-0.021	30.533	-0.001	-0.001	0.000	0.000	0.000	0.000
144	K	144	PRO	0	0.039	0.035	27.628	-0.001	-0.001	0.000	0.000	0.000	0.000
145	K	145	TYR	0	-0.049	-0.041	28.738	0.005	0.005	0.000	0.000	0.000	0.000
146	K	146	LEU	0	0.016	0.023	26.194	-0.007	-0.007	0.000	0.000	0.000	0.000
147	K	147	GLY	0	0.071	0.045	28.506	0.007	0.007	0.000	0.000	0.000	0.000
148	K	148	ARG	1	0.771	0.860	29.883	0.014	0.014	0.000	0.000	0.000	0.000
149	K	149	ARG	1	0.917	0.952	33.268	0.064	0.064	0.000	0.000	0.000	0.000
150	K	150	SER	0	0.011	0.003	35.078	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	151	CYS	0	-0.068	-0.014	32.367	0.006	0.006	0.000	0.000	0.000	0.000
152	K	152	PRO	0	0.042	0.012	32.016	-0.004	-0.004	0.000	0.000	0.000	0.000
153	K	153	LEU	0	-0.003	0.007	26.356	0.002	0.002	0.000	0.000	0.000	0.000
154	K	154	THR	0	-0.018	-0.022	30.160	-0.003	-0.003	0.000	0.000	0.000	0.000
155	K	155	HIS	0	-0.024	-0.022	22.727	0.014	0.014	0.000	0.000	0.000	0.000
156	K	156	PRO	0	0.003	0.002	24.036	-0.008	-0.008	0.000	0.000	0.000	0.000
157	K	157	LEU	0	0.043	0.036	22.049	0.009	0.009	0.000	0.000	0.000	0.000
158	K	158	PHE	0	0.025	0.006	16.184	0.007	0.007	0.000	0.000	0.000	0.000
159	K	159	LEU	0	-0.040	-0.011	17.721	0.012	0.012	0.000	0.000	0.000	0.000
160	K	160	GLY	0	0.030	-0.002	15.346	0.010	0.010	0.000	0.000	0.000	0.000
161	K	161	THR	0	-0.023	-0.001	11.375	-0.033	-0.033	0.000	0.000	0.000	0.000
162	K	162	CYS	0	-0.049	-0.006	8.715	0.134	0.134	0.000	0.000	0.000	0.000
163	K	163	GLN	0	0.030	-0.002	3.297	-1.772	-1.490	0.015	-0.119	-0.178	0.000
164	K	164	ALA	0	-0.028	0.000	3.766	-0.651	0.097	0.042	-0.284	-0.506	0.001
165	K	165	SER	0	0.047	0.016	2.206	-2.247	0.042	2.212	-2.054	-2.448	-0.006
166	K	166	ASP	-1	-0.888	-0.944	3.233	-0.627	-0.791	0.089	0.735	-0.659	-0.003
167	K	167	PRO	0	0.041	0.029	6.015	0.261	0.261	0.000	0.000	0.000	0.000
168	K	168	GLN	0	0.039	0.014	8.380	0.113	0.113	0.000	0.000	0.000	0.000
169	K	169	LYS	1	0.953	0.972	7.556	-1.368	-1.368	0.000	0.000	0.000	0.000
170	K	170	ALA	0	0.039	0.022	8.028	0.014	0.014	0.000	0.000	0.000	0.000
171	K	171	LEU	0	0.021	-0.001	9.636	-0.160	-0.160	0.000	0.000	0.000	0.000
172	K	172	LEU	0	-0.068	-0.041	12.472	-0.064	-0.064	0.000	0.000	0.000	0.000
173	K	173	ASN	0	-0.092	-0.024	10.086	-0.059	-0.059	0.000	0.000	0.000	0.000
174	K	174	TYR	0	0.028	0.007	12.307	-0.113	-0.113	0.000	0.000	0.000	0.000
175	K	175	GLU	-1	-0.820	-0.881	16.967	0.228	0.228	0.000	0.000	0.000	0.000
176	K	176	PRO	0	-0.065	-0.042	20.441	-0.024	-0.024	0.000	0.000	0.000	0.000
177	K	177	VAL	0	-0.008	-0.021	17.707	0.009	0.009	0.000	0.000	0.000	0.000
178	K	178	GLY	0	0.005	-0.002	19.661	-0.017	-0.017	0.000	0.000	0.000	0.000
179	K	179	GLY	0	-0.018	0.005	20.702	-0.015	-0.015	0.000	0.000	0.000	0.000
180	K	180	ASP	-1	-0.866	-0.936	19.461	0.186	0.186	0.000	0.000	0.000	0.000
181	K	181	ILE	0	-0.028	-0.033	13.752	-0.007	-0.007	0.000	0.000	0.000	0.000
182	K	182	TYR	0	-0.023	0.000	16.824	-0.001	-0.001	0.000	0.000	0.000	0.000
183	K	183	SER	0	0.016	-0.018	10.631	-0.045	-0.045	0.000	0.000	0.000	0.000
184	K	184	GLU	-1	-0.755	-0.872	12.562	-0.237	-0.237	0.000	0.000	0.000	0.000
185	K	185	GLU	-1	-0.833	-0.873	5.422	-1.367	-1.367	0.000	0.000	0.000	0.000
186	K	186	SER	0	-0.024	-0.001	9.735	0.128	0.128	0.000	0.000	0.000	0.000
187	K	187	VAL	0	0.035	0.015	8.359	-0.028	-0.028	0.000	0.000	0.000	0.000
188	K	188	THR	0	0.028	0.002	8.574	-0.046	-0.046	0.000	0.000	0.000	0.000
189	K	189	GLY	0	-0.018	0.007	11.168	-0.045	-0.045	0.000	0.000	0.000	0.000
190	K	190	HIS	0	-0.028	-0.017	13.184	-0.082	-0.082	0.000	0.000	0.000	0.000
191	K	191	HIS	0	0.050	0.017	15.057	-0.043	-0.043	0.000	0.000	0.000	0.000
192	K	192	LEU	0	-0.040	-0.003	17.726	-0.027	-0.027	0.000	0.000	0.000	0.000
193	K	193	LYS	1	0.916	0.940	16.552	-0.001	-0.001	0.000	0.000	0.000	0.000
194	K	194	PHE	0	-0.022	-0.011	19.717	0.004	0.004	0.000	0.000	0.000	0.000
195	K	195	THR	0	-0.016	0.002	21.587	-0.012	-0.012	0.000	0.000	0.000	0.000
196	K	196	ALA	0	0.017	0.019	22.701	0.004	0.004	0.000	0.000	0.000	0.000
197	K	197	ARG	1	0.895	0.926	24.653	0.040	0.040	0.000	0.000	0.000	0.000
198	K	198	ASP	-1	-0.792	-0.887	22.044	-0.059	-0.059	0.000	0.000	0.000	0.000
199	K	199	GLU	-1	-0.778	-0.890	20.140	-0.183	-0.183	0.000	0.000	0.000	0.000
200	K	200	PRO	0	-0.013	0.011	22.767	0.016	0.016	0.000	0.000	0.000	0.000
201	K	201	MET	0	0.011	0.012	24.969	-0.011	-0.011	0.000	0.000	0.000	0.000
202	K	202	ILE	0	0.035	0.021	23.533	0.009	0.009	0.000	0.000	0.000	0.000
203	K	203	THR	0	0.003	0.004	27.763	0.005	0.005	0.000	0.000	0.000	0.000
204	K	204	LEU	0	-0.042	-0.019	30.208	0.008	0.008	0.000	0.000	0.000	0.000
205	K	205	PRO	0	0.042	0.011	31.557	0.001	0.001	0.000	0.000	0.000	0.000
206	K	206	ARG	1	0.873	0.932	31.014	0.075	0.075	0.000	0.000	0.000	0.000
207	K	207	GLN	0	0.062	0.045	31.201	0.010	0.010	0.000	0.000	0.000	0.000
208	K	208	PHE	0	-0.013	-0.008	26.944	-0.007	-0.007	0.000	0.000	0.000	0.000
209	K	209	ALA	0	0.008	-0.001	25.502	0.010	0.010	0.000	0.000	0.000	0.000
210	K	210	SER	0	-0.048	-0.041	24.942	-0.004	-0.004	0.000	0.000	0.000	0.000
211	K	211	ARG	1	0.890	0.950	16.656	0.084	0.084	0.000	0.000	0.000	0.000
212	K	212	GLU	-1	-0.848	-0.922	19.097	0.019	0.019	0.000	0.000	0.000	0.000
213	K	213	TRP	0	-0.058	-0.011	16.156	-0.023	-0.023	0.000	0.000	0.000	0.000
214	K	214	TYR	0	0.034	0.015	13.265	0.034	0.034	0.000	0.000	0.000	0.000
215	K	215	VAL	0	-0.027	-0.020	15.686	0.003	0.003	0.000	0.000	0.000	0.000
216	K	216	ILE	0	-0.033	-0.012	12.794	0.019	0.019	0.000	0.000	0.000	0.000
217	K	217	LYS	1	0.952	0.974	16.556	-0.166	-0.166	0.000	0.000	0.000	0.000
218	K	218	GLY	0	-0.009	0.011	18.912	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:1:MET)